PubChemLite - 1,3-bis[3-(tridecafluorohexyl)phenoxy]benzene (C30H12F26O2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)OC2=CC(=CC=C2)OC3=CC=CC(=C3)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C30H12F26O2/c31-19(32,21(35,36)23(39,40)25(43,44)27(47,48)29(51,52)53)13-4-1-6-15(10-13)57-17-8-3-9-18(12-17)58-16-7-2-5-14(11-16)20(33,34)22(37,38)24(41,42)26(45,46)28(49,50)30(54,55)56/h1-12H

InChIKey

DDACECXMWPRJCY-UHFFFAOYSA-N

Compound name

1,3-bis[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]benzene

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	899.04952	211.1
[M+Na]+	921.03146	217.4
[M-H]-	897.03496	220.8
[M+NH4]+	916.07606	223.8
[M+K]+	937.00540	227.7
[M+H-H2O]+	881.03950	200.8
[M+HCOO]-	943.04044	235.9
[M+CH3COO]-	957.05609	285.0
[M+Na-2H]-	919.01691	211.6
[M]+	898.04169	209.6
[M]-	898.04279	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

899.04952

211.1

[M+Na]+

921.03146

217.4

[M-H]-

897.03496

220.8

[M+NH4]+

916.07606

223.8

[M+K]+

937.00540

227.7

[M+H-H2O]+

881.03950

200.8

[M+HCOO]-

943.04044

235.9

[M+CH3COO]-

957.05609

285.0

[M+Na-2H]-

919.01691

211.6

[M]+

898.04169

209.6

[M]-

898.04279

209.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1,3-bis[3-(tridecafluorohexyl)phenoxy]benzene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe